N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide

C25H18FN3O4S — CID 44582237

IUPACN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
SMILESCOc1cc2nccc(Oc3ccc4nc(NC(=O)c5ccc(F)cc5)sc4c3)c2cc1OC
InChIInChI=1S/C25H18FN3O4S/c1-31-21-12-17-19(13-22(21)32-2)27-10-9-20(17)33-16-7-8-18-23(11-16)34-25(28-18)29-24(30)14-3-5-15(26)6-4-14/h3-13H,1-2H3,(H,28,29,30)
InChIKeySRRYQFIUUUZPJQ-UHFFFAOYSA-N
MW475.50 g/mol
LogP6.05
Rot. Bonds6

About N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide

N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide (PubChem CID 44582237) has the molecular formula C25H18FN3O4S and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
PubChem CID44582237
Molecular FormulaC25H18FN3O4S
Molecular Weight475.50 g/mol
Exact Mass475.10
IUPAC NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
SMILESCOc1cc2nccc(Oc3ccc4nc(NC(=O)c5ccc(F)cc5)sc4c3)c2cc1OC
InChIInChI=1S/C25H18FN3O4S/c1-31-21-12-17-19(13-22(21)32-2)27-10-9-20(17)33-16-7-8-18-23(11-16)34-25(28-18)29-24(30)14-3-5-15(26)6-4-14/h3-13H,1-2H3,(H,28,29,30)
InChIKeySRRYQFIUUUZPJQ-UHFFFAOYSA-N
XLogP6.05
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(6,7-Dimethoxy-4-quinolinyl)oxy]-N-2-thiazolyl-1-naphthalenecarboxamide
CID 24824317
[6-[2-(1,3-Benzothiazol-2-ylamino)ethoxy]-7-methoxyquinazolin-4-yl]-(4-methoxyphenyl)methanone
CID 148588374
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)pyridine-4-carboxamide
CID 2331328
n-(6-{[6,7-Bis(methyloxy)quinolin-4-yl]oxy}-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 11305951
N-Benzoyl-N'-{4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}thiourea
CID 11583439
N-(4-fluorobenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 16030762
N-(benzo[d]thiazol-2-yl)-2-((6,7-dimethoxyquinolin-4-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24960670
CID 44157046
CID 44157046
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 44582236
2-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-quinolinecarboxamide
CID 1261465
N-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 2387640
N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4064819

Frequently Asked Questions

What is the IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide (CID 44582237) is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide is COc1cc2nccc(Oc3ccc4nc(NC(=O)c5ccc(F)cc5)sc4c3)c2cc1OC.
What is the InChIKey of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The InChIKey is SRRYQFIUUUZPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4S/c1-31-21-12-17-19(13-22(21)32-2)27-10-9-20(17)33-16-7-8-18-23(11-16)34-25(28-18)29-24(30)14-3-5-15(26)6-4-14/h3-13H,1-2H3,(H,28,29,30).
What are the key properties of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide has a molecular weight of 475.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 44582237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).